Density functional B3LYP and B3PW91 studies of the properties of four cyclic organodiboranes with tetramethylene fragments
M. Salavati-niasari, S.N. Mirsattari, M. Monajjemi, M. Hamadanian
Ключевые слова: density functional theory, alkylborane, boranes, vibrational frequencies, natural bond orbital
Страницы: 459-465
Аннотация
Molecular structure and vibrational spectra of 1,2-tetramethylenediborane (B<sub>2</sub>C<sub>4</sub>H<sub>12</sub>), 1,2:1,2-bis(tetramethylene)diborane (B<sub>2</sub>C<sub>8</sub>H<sub>18</sub>), 1,1-tetramethylenediborane (B<sub>2</sub>C<sub>4</sub>H<sub>12</sub>) and 1,1:2,2-bis(tetramethylene)diborane (B<sub>2</sub>C<sub>8</sub>H<sub>18</sub>), have been studied using quantum computational density functional B3LYP and B3PW91 methods and 6-31G*, 6-31G** and 6-31++G** basis sets. Natural bond orbital analyses have been carried out to study in detail the nature of the B-C, C-C and B-H bonds in these molecules. This study showed that all these compounds are thermodynamically stable in the gas phase, but bicyclic structures are more stable than monocyclic structures.
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